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NASA NTRS2012

Launch Window Analysis for the Magnetospheric Multiscale Mission

The NASA Magnetospheric Multiscale (MMS) mission will fly four spinning spacecraft in formation in highly elliptical orbits to study the magnetosphere of the Earth. This paper describes the development of an MMS launch window tool that uses the orbitaveraged Variation of Parameter equations as the basis for a semi-analytic quantification of the dominant oblateness and lunisolar perturbation effects on the MMS orbit. This approach, coupled with a geometric interpretation of all of the MMS science and engineering constraints, allows a scan of 180(sup 2) = 32,400 different (RAAN, AOP) pairs to be carried out for a specified launch day in less than 10 s on a typical modern laptop. The resulting plot indicates the regions in (RAAN, AOP) space where each constraint is satisfied or violated: their intersection gives, in an easily interpreted graphical manner, the final solution space for the day considered. This tool, SWM76, is now used to provide launch conditions to the full fidelity (but far slower) MMS simulation code: very good agreement has been observed between the two methods.

MAGNETOSPHERIC↗

DOE OSTI2025

Generalized parton distributions and gravitational form factors at large momentum transfer

Within the soft collinear effective theory (SCET), we derive a factorization theorem which resums Sudakov logarithms (α s ln 2 ( –t)) n to all orders in the quark-in-quark generalized parton distribution (GPD) at large momentum transfer t, and perform a consistency check to one-loop. We show that the same Sudakov factor appears in the ‘Feynman’ contribution to the GPDs of the nucleon. Our result enables the resummation of all the large logarithms ln Q 2 and ln 2 t in exclusive processes with two hard scales Λ$^{2}_{QCD}$ ≪ |t| ≪ Q 2 . We also present a SCET power counting analysis of the Feynman contributions to the GPDs and show that the x-dependence of GPDs factorizes at large-t with controlled corrections. This in particular implies that any ratio of GPD moments such as the electromagnetic and gravitational form factors (GFF) is perturbatively calculable in this approximation. Furthermore, we identify a novel order α s power-law t-dependence in the GPD and the D-type GFF that will dominate over the standard order α$^{2}_{s}$ ‘leading twist’ asymptotic contribution in the phenomenologically relevant region of t.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

CSPlib: A performance portable parallel software toolkit for analyzing complex kinetic mechanisms

Computational singular perturbation (CSP) is a method to analyze dynamical systems. It targets the decoupling of fast and slow dynamics using an alternate linear expansion of the right-hand side of the governing equations based on eigenanalysis of the associated Jacobian matrix. This representation facilitates diagnostic analysis, detection and control of stiffness, and the development of simplified models. For this work, we have implemented CSP in a C++ open-source library CSPlib using the Kokkos parallel programming model to address portability across diverse heterogeneous computing platforms, i.e., multi/many-core CPUs and GPUs. We describe the CSPlib implementation and present its computational performance across different computing platforms using several test problems. Specifically, we test the CSPlib performance for a constant pressure ignition reactor model on different architectures, including IBM Power 9, Intel Xeon Skylake, and NVIDIA V100 GPU. The size of the chemical kinetic mechanism is varied in these tests. As expected, the Jacobian matrix evaluation, the eigensolution of the Jacobian matrix, and matrix inversion are the most expensive computational tasks. When considering the higher throughput characteristic of GPUs, GPUs performs better for small matrices with higher occupancy rate. CPUs gain more advantages from the higher performance of well-tuned and optimized linear algebra libraries such as OpenBLAS.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

From Oxo to Oxyl to Biradical: Systematic Multireference Calculations of Methane Activation at MOF Nodes

Methane C–H activation at transition-metal sites often involves electronic structures that challenge conventional single-reference electronic structure descriptions. Although Kohn–Sham density functional theory (DFT) is widely used to study catalytic trends, its reliability for reactions involving strongly correlated species remains uncertain. Here we present a systematic multireference investigation of methane activation at metal–organic framework (MOF) node catalysts across the 3d transition-metal series. We introduce an automated workflow for active space selection to enable consistent application of multireference methods, including multiconfiguration pair-density functional theory and n-electron valence state perturbation theory, to these catalytic systems. These calculations show substantial static correlation in the C–H activation reaction step and predict activation barriers that differ from DFT by 30–70 kJ mol–1, with DFT often qualitatively disagreeing in barrier height trends across transition metals. Analysis of multireference wave functions shows that reactivity is governed by the electronic structure of the M–O moiety along a continuum from metal–oxo to oxyl radical and O biradical character. Increased oxygen-centered spin density and weakened M–O bonding are identified as descriptors of catalytic activity which correlate with lower activation barriers.

Wardzala, Jacob↗

DOE OSTI2020

Long-range quadrupole electron-phonon interaction from first principles

Lattice vibrations in materials induce perturbations on the electron dynamics in the form of long-range (dipole and quadrupole) and short-range (octopole and higher) potentials. The dipole Fröhlich term can be included in current first-principles electron-phonon (e-ph) calculations and is present only in polar materials. The quadrupole e-ph interaction is present in both polar and nonpolar materials, but currently it cannot be computed from first principles. In this work, we show an approach to compute the quadrupole e-ph interaction and include it in ab initio calculations of e-ph matrix elements. The accuracy of the approach is demonstrated by comparing with direct density functional perturbation theory calculations. We apply our method to silicon as a case of a nonpolar semiconductor and tetragonal PbTiO 3 as a case of a polar piezoelectric material. In both materials we find that the quadrupole term strongly impacts the e-ph matrix elements. Analysis of e-ph interactions for different phonon modes reveals that the quadrupole term mainly affects optical modes in silicon and acoustic modes in PbTiO 3 , although the quadrupole term is needed for all modes to achieve quantitative accuracy. The effect of the quadrupole e-ph interaction on electron scattering processes and transport is shown to be important. Our approach enables accurate studies of e-ph interactions in broad classes of nonpolar, polar, and piezoelectric materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Gluon distributions and their applications to Ioffe-time distributions

We investigate unpolarized and polarized gluon distributions and their applications to the Ioffe-time distributions, which are related to lattice QCD calculations of parton distribution functions. Guided by the counting rules based on the perturbative QCD at large momentum fraction x and the color coherence of gluon couplings at small x, we parametrize gluon distributions in the helicity basis. By fitting the unpolarized gluon distribution, the inferred polarized gluon distribution from our parametrization agrees with the one from global analysis. A simultaneous fit to both unpolarized and polarized gluon distributions is also performed to explore the model uncertainty. The agreement with the global analysis supports the (1 - x) power suppression of the helicity-antialigned distribution relative to the helicity-aligned distribution. The corresponding Ioffe-time distributions and their asymptotic expansions are calculated from the gluon distributions. Our results of the Ioffe-time distributions can provide guidance to the extrapolation of lattice QCD data to the region lacking precise gluonic matrix elements. Therefore, they can help regulate the ill-posed inverse problem associated with extracting the gluon distributions from discrete data from first-principle calculations, which are available in a limited range of the nucleon momentum and the spatial separation between the gluonic currents. Given various limitations in obtaining lattice QCD data at large Ioffe time, phenomenological approaches can provide important complementary information to extract the gluon distributions in the entire momentum fraction region, especially at small x. The possibility of investigating higher-twist effects and other systematic uncertainties in the contemporary first-principle calculations of parton distributions from phenomenologically well-determined Ioffe-time distributions in the large Ioffe-time region is also discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Visolis Microbial Chemical Intermediate Library Screening (CRADA Final Report)

Visolis is developing a commercial process for the bioproduction of a chemical intermediate, towards the derivative production of a portfolio of bio-based chemicals with large application potential, from drop-in commodity chemicals, to innovative specialty chemical offerings, to materials for multiple end markets and industries, which will ultimately benefit consumers and the public. Visolis already has several variants of a microbe that produce the chemical intermediate at distinct levels (i.e. high, medium, and low). They are currently pursuing transcriptomics analysis for some of these strains, towards a better understanding of the biology behind what makes certain strains perform better than others. There exist genome-scale library approaches for the microbe that could be used to screen gene disruption, overexpression, or repression candidates for perturbations to the production of the chemical intermediate. These approaches often reveal opportunities for further production improvement that are not otherwise accessible using hypothesis-driven metabolic engineering approaches. However, Visolis, while it could generate or procure such genome-scale libraries, does not have the automated strain engineering workflows required to screen thousands of variants, obtaining a production phenotype and a genotype for each. The purpose of this collaboration is to use LBNL and SNL capabilities to enable Visolis to effectively screen thousands of genome-scale library strain variants for phenotype/genotype relationships that will complement Visolis’ transcriptomic investigations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Replacing Pyridine with Pyrazine in Molecular Cobalt Catalysts: Effects on Electrochemical Properties and Aqueous H2 Generation

Four new molecular Co(II)tetrapyridyl complexes were synthesized and evaluated for their activity as catalysts for proton reduction in aqueous environments. The pyridine groups around the macrocycle were substituted for either one or two pyrazine groups. Single crystal X-ray analysis shows that the pyrazine groups have minimal impact on the Co(II)–N bond lengths and molecular geometry in general. X-band EPR spectroscopy confirms the Co(II) oxidation state and the electronic environment of the Co(II) center are only very slightly perturbed by the substitution of pyrazine groups around the macrocycle. The substitution of pyrazine groups has a substantial impact on the observed metal- and ligand-centered reduction potentials as well as the overall H2 catalytic activity in a multimolecular system using the [Ru(2,2′-bipyridine)3]Cl2 photosensitizer and ascorbic acid as a sacrificial electron donor. The results reveal interesting trends between the H2 catalytic activity for each catalyst and the driving force for electron transfer between either the reduced photosensitizer to catalyst step or the catalyst to proton reduction step. The work presented here showcases how even the difference of a single atom in a molecular catalyst can have an important impact on activity and suggests a pathway to optimize the photocatalytic activity and stability of molecular systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1971

The equilibrium and stability of the gaseous component of the galaxy, 2

A time-independent, linear, plane and axially-symmetric stability analysis was performed on a self-gravitating, plane-parallel, isothermal layer of nonmagnetic, nonrotating gas. The gas layer was immersed in a plane-stratified field isothermal layer of stars which supply a self-consistent gravitational field. Only the gaseous component was perturbed. Expressions were derived for the perturbed gas potential and perturbed gas density that satisfied both the Poisson and hydrostatic equilibrium equations. The equation governing the size of the perturbations in the mid-plane was found to be analogous to the one-dimensional time-independent Schrodinger equation for a particle bound by a potential well, and with similar boundary conditions. The radius of the neutral state was computed numerically and compared with the Jeans' and Ledoux radius. The inclusion of a rigid stellar component increased the Ledoux radius, though only slightly. Isodensity contours of the neutrual or marginally unstable state were constructed.

Kellman, S. A.↗

NASA NTRS1972

A finite element procedure for nonlinear prebuckling and initial postbuckling analysis

A procedure cast in a form appropriate to the finite element method is presented for geometrically nonlinear prebuckling and postbuckling structural analysis, including the identification of snap-through type of buckling. The principal features of this procedure are the use of direct iteration for solution of the nonlinear algebraic equations in the prebuckling range, an interpolation scheme for determination of the initial bifurcation point, a perturbation method in definition of the load-displacement behavior through the postbuckling regime, and extrapolation in determination of the limit point for snap-through buckling. Three numerical examples are presented in illustration of the procedure and in comparison with alternative approaches.

Mau, S. T.↗

NASA NTRS1976

Climate stability for a Sellers-type model

We study a diffusive energy-balance climate model governed by a nonlinear parabolic partial differential equation. Three positive steady-state solutions of this equation are found; they correspond to three possible climates of our planet: an interglacial (nearly identical to the present climate), a glacial, and a completely ice-covered earth. We consider also models similar to the main one studied, and determine the number of their steady states. All the models have albedo continuously varying with latitude and temperature, and entirely diffusive horizontal heat transfer. The diffusion is taken to be nonlinear as well as linear. We investigate the stability under small perturbations of the main model's climates. A stability criterion is derived, and its application shows that the 'present climate' and the 'deep freeze' are stable, whereas the model's glacial is unstable. A variational principle is introduced to confirm the results of this stability analysis. For a sufficient decrease in solar radiation (about 2%) the glacial and interglacial solutions disappear, leaving the ice-covered earth as the only possible climate.

Ghil, M.↗

NASA NTRS1981

Planetary-scale wave structure in the Martian atmosphere

Wave-like perturbations are found in the Mariner 9 IRIS atmospheric temperature data during late Northern Hemisphere winter in a latitude band between 45 deg N and 65 deg N. The nature of the data base prevents a unique separation of spatial and temporal behavior, but Fourier analysis of the data constrains the waves to discrete combinations of planetary wavenumber and period. One major spectral component possesses a meridional amplitude cross section with a maximum near the 1 mbar level at 60 deg N and is strongly correlated with the circumpolar jet observed in thermal winds calculated from the mean meridional temperature cross section. This feature is consistent with the low-wavenumber baroclinic waves observed in Viking Lander data, and the vertical structure reflects the behavior anticipated for a vertically penetrating quasi-geostrophic disturbance. Other possible origins for the wave cannot be ruled out, however. Among these is a stationary wave forced by wavenumber-2 topographic relief.

Conrath, B. J.↗

NASA NTRS1985

Numerical solution of Euler's equation by perturbed functionals

A perturbed functional iteration has been developed to solve nonlinear systems. It adds at each iteration level, unique perturbation parameters to nonlinear Gauss-Seidel iterates which enhances its convergence properties. As convergence is approached these parameters are damped out. Local linearization along the diagonal has been used to compute these parameters. The method requires no computation of Jacobian or factorization of matrices. Analysis of convergence depends on properties of certain contraction-type mappings, known as D-mappings. In this article, application of this method to solve an implicit finite difference approximation of Euler's equation is studied. Some representative results for the well known shock tube problem and compressible flows in a nozzle are given.

Dey, S. K.↗

NASA NTRS1990

Sound generation by a stenosis in a pipe

This paper presents a computational aeroacoustics study of sound generated by low Mach number flow through a closure (stenosis) in a circular pipe. The time-dependent incompressible flowfield in the pipe is first computed utilizing a vorticity/stream function formulation. The known velocity field is then utilized to determine the incompressible fluctuating pressure in the pipe. This hydrodynamic pressure field is then utilized to compute a hydrodynamic density perturbation to the constant incompressible density through the equation of state. Knowledge of this complete hydrodynamic field is then employed as the source of the resulting sound radiation. This tripartite technique allows separation of the compressible fluctuations from the purely hydrodynamic fluctuations. Results of the analysis are compared with experimental measurements of sound radiated by such a flow.

Hardin, J. C.↗

NASA NTRS1990

Bearingless rotor aeromechanical stability measurements and correlations using nonlinear aerodynamics

The aeromechanical stability of a 1/8th Froude scaled bearingless rotor model was investigated experimentally in a wind tunnel. Both shaft-fixed and shaft-free conditions were examined to study the aeroelastic stability of a bearingless rotor without the incorporation of auxiliary dampers. This wind tunnel investigation generated a set of stability data for four different advance ratios, and a wide range of collective pitch settings. Theoretical analysis was performed using the newly developed University of Maryland Advanced Rotorcraft Code (UMARC). For analysis, the blade is modeled as an elastic beam undergoing flap bending, lag bending, elastic twist, and axial deformation. Blade response is calculated using a finite element method in time. Nonlinear aerodynamic effects are included by using a semiempirical stall modeling. The linearized periodic rotor perturbation equations in the nonrotating frame are solved for stability roots using Floquet transition matrix theory, as well as constant coefficient approximation. The predicted results are compared with the experimental data.

Wang, James M.↗

NASA NTRS1994

Measurement uncertainty and feasibility study of a flush airdata system for a hypersonic flight experiment

Presented is a feasibility and error analysis for a hypersonic flush airdata system on a hypersonic flight experiment (HYFLITE). HYFLITE heating loads make intrusive airdata measurement impractical. Although this analysis is specifically for the HYFLITE vehicle and trajectory, the problems analyzed are generally applicable to hypersonic vehicles. A layout of the flush-port matrix is shown. Surface pressures are related airdata parameters using a simple aerodynamic model. The model is linearized using small perturbations and inverted using nonlinear least-squares. Effects of various error sources on the overall uncertainty are evaluated using an error simulation. Error sources modeled include boundarylayer/viscous interactions, pneumatic lag, thermal transpiration in the sensor pressure tubing, misalignment in the matrix layout, thermal warping of the vehicle nose, sampling resolution, and transducer error. Using simulated pressure data for input to the estimation algorithm, effects caused by various error sources are analyzed by comparing estimator outputs with the original trajectory. To obtain ensemble averages the simulation is run repeatedly and output statistics are compiled. Output errors resulting from the various error sources are presented as a function of Mach number. Final uncertainties with all modeled error sources included are presented as a function of Mach number.

Whitmore, Stephen A.↗

NASA NTRS1994

Modulations of stratospheric ozone by volcanic eruptions

We have used a time series of aerosol surface based on the measurements of Hofmann to investigate the modulation of total column ozone caused by the perturbation to gas phase chemistry by the reaction N2O5(gas) + H2O(aero) yields 2HNO3(gas) on the surface of stratospheric aerosols. We have tested a range of values for its reaction probability, gamma = 0.02, 0.13, and 0.26 which we compared to unperturbed homogeneous chemistry. Our analysis spans a period from Jan. 1974 to Oct. 1994. The results suggest that if lower values of gamma are the norm then we would expect larger ozone losses for highly enhanced aerosol content that for larger values of gamma. The ozone layer is more sensitive to the magnitude of the reaction probability under background conditions than during volcanically active periods. For most conditions, the conversion of NO2 to HNO3 is saturated for reaction probability in the range of laboratory measurements, but is only absolutely saturated following major volcanic eruptions when the heterogeneous loss dominates the losses of N2O5. The ozone loss due to this heterogeneous reaction increases with the increasing chlorine load. Total ozone losses calculated are comparable to ozone losses reported from TOMS and Dobson data.

Blanchette, Christian↗

NASA NTRS1994

Gradient drift eigenmodes in the equatorial electrojet

The problem of kilometer-scale irregularities in the daytime equatorial electrojet is revisited by means of an eigenmode analysis of the gradient drift instability. Realistic physical parameters are used, including the modeled altitude variations of ion and electron collision frequencies and mobilities. The full fourth-order system of two coupled differential equations (each of second order) for the denisty and electrostatic potential perturbations is solved numerically by a relaxation technique. Under some approximations, the fourth-order system can be shown to reduce to a second-order differential equation for the perturbed potential or density. The latter is solved using a shooting technique and provides initial guesses for numerical solutions to the full problem. It is shown that the linear growth rate peaks for kilometer-scale waves, contrary to the findings of recent initial-value studies. This occurs because the equilibrium velocity shear is much more effective as a damping mechanism for short-wavelength modes than it is for the longer, kilometer-scale modes. These results provide a natural qualitative explanation for the observed dominance of kilometer-scale structures in the daytime electrojet spectrum.

Wang, X.-H.↗